dibutyl (Z)-2-butylbut-2-enedioate

C16H28O4 — CID 10401632

IUPACdibutyl (Z)-2-butylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/CCCC)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h13H,4-12H2,1-3H3/b14-13-
InChIKeyROXXHXQDCAKLEH-YPKPFQOOSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds11

About dibutyl (Z)-2-butylbut-2-enedioate

dibutyl (Z)-2-butylbut-2-enedioate (PubChem CID 10401632) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dibutyl (Z)-2-butylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-butylbut-2-enedioate
PubChem CID10401632
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedibutyl (Z)-2-butylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/CCCC)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h13H,4-12H2,1-3H3/b14-13-
InChIKeyROXXHXQDCAKLEH-YPKPFQOOSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-butylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-butylbut-2-enedioate (CID 10401632) is dibutyl (Z)-2-butylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-butylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-butylbut-2-enedioate is CCCCOC(=O)/C=C(/CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-butylbut-2-enedioate?
The InChIKey is ROXXHXQDCAKLEH-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h13H,4-12H2,1-3H3/b14-13-.
What are the key properties of dibutyl (Z)-2-butylbut-2-enedioate?
dibutyl (Z)-2-butylbut-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-butylbut-2-enedioate is sourced from PubChem (CID 10401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).